(1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C29H28F3N3O4 — CID 167047454

About (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 167047454) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
• PubChem CID: 167047454
• Molecular Formula: C29H28F3N3O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
• SMILES: C[C@H]1C=C[C@](C)(O)[C@H]2CN1C(=O)C1=C(OCc3ccccc3)CC(C(=O)NCc3c(F)cc(F)cc3F)=CN12
• InChI: InChI=1S/C29H28F3N3O4/c1-17-8-9-29(2,38)25-15-34(17)28(37)26-24(39-16-18-6-4-3-5-7-18)10-19(14-35(25)26)27(36)33-13-21-22(31)11-20(30)12-23(21)32/h3-9,11-12,14,17,25,38H,10,13,15-16H2,1-2H3,(H,33,36)/t17-,25+,29-/m0/s1
• InChIKey: YZMAHBOFSXSTTJ-NRMNNCMLSA-N
• XLogP: 3.66
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The IUPAC name of (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 167047454) is (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

What is the SMILES notation for (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The canonical SMILES for (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is C[C@H]1C=C[C@](C)(O)[C@H]2CN1C(=O)C1=C(OCc3ccccc3)CC(C(=O)NCc3c(F)cc(F)cc3F)=CN12.

What is the InChIKey of (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The InChIKey is YZMAHBOFSXSTTJ-NRMNNCMLSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-17-8-9-29(2,38)25-15-34(17)28(37)26-24(39-16-18-6-4-3-5-7-18)10-19(14-35(25)26)27(36)33-13-21-22(31)11-20(30)12-23(21)32/h3-9,11-12,14,17,25,38H,10,13,15-16H2,1-2H3,(H,33,36)/t17-,25+,29-/m0/s1.

What are the key properties of (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

(1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-13-hydroxy-10,13-dimethyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 167047454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).